Unraveling principles of lead discovery: from unfrustrated energy landscapes to novel molecular anchors.

Funnels, pathways, and the energy landscape of protein folding: A synthesis

1995 • 2,607 citations

Application of a Theory of Enzyme Specificity to Protein Synthesis

1958 • 2,272 citations

Satisfying Hydrogen Bonding Potential in Proteins

1994 • 2,076 citations

A Hot Spot of Binding Energy in a Hormone-Receptor Interface

1995 • 1,943 citations

Spin glasses and the statistical mechanics of protein folding.

1987 • 1,608 citations

Atomic Structures of the Human Immunophilin FKBP-12 Complexes with FK506 and Rapamycin

1993 • 1,202 citations

Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries

1994 • 1,130 citations

Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions

1994 • 1,126 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

Random Peptide Libraries: a Source of Specific Protein Binding Molecules

1990 • 910 citations

Crystal Structures of Two Viral Peptides in Complex with Murine MHC Class I H-2K ^b

1992 • 864 citations

STRUCTURE-BASED INHIBITORS OF HIV-1 PROTEASE

1993 • 822 citations

Two Binding Orientations for Peptides to the Src SH3 Domain: Development of a General Model for SH3-Ligand Interactions

1994 • 800 citations

Emerging Principles for the Recognition of Peptide Antigens by MHC Class I Molecules

1992 • 730 citations

The antigenic identity of peptide-MHC complexes: A comparison of the conformations of five viral peptides presented by HLA-A2

1993 • 681 citations

Atomic Structure of FKBP-FK506, an Immunophilin-Immunosuppressant Complex

1991 • 641 citations

Kinetics of Protein Folding

1994 • 572 citations

Structural Evidence for Induced Fit as a Mechanism for Antibody-Antigen Recognition

1992 • 519 citations

Structural determinants of peptide-binding orientation and of sequence specificity in SH3 domains

1994 • 519 citations

Specific Nucleus as the Transition State for Protein Folding: Evidence from the Lattice Model

1994 • 478 citations

Crystal Structures of an Antibody to a Peptide and Its Complex with Peptide Antigen at 2.8 Å

1990 • 352 citations

Structure-Based Discovery of Inhibitors of Thymidylate Synthase

1993 • 322 citations

Protein docking and complementarity

1991 • 297 citations

Flexible ligand docking using a genetic algorithm

1995 • 269 citations

Structure-based inhibitor design by using protein models for the development of antiparasitic agents.

1993 • 265 citations

HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

1994 • 211 citations

Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

1993 • 206 citations

Matching chemistry and shape in molecular docking

1993 • 205 citations

Three-Dimensional Structure of an Angiotensin II-Fab Complex at 3 Å: Hormone Recognition by an Anti-Idiotypic Antibody

1992 • 162 citations

Evolution-like selection of fast-folding model proteins.

1995 • 141 citations

What determines the strength of noncovalent association of ligands to proteins in aqueous solution?

1993 • 136 citations

Expedient Method for the Solid-Phase Synthesis of Aspartic Acid Protease Inhibitors Directed toward the Generation of Libraries

1995 • 131 citations

Crystal structure and ligand binding studies of a screened peptide complexed with streptavidin

1992 • 97 citations

Folding proteins with a simple energy function and extensive conformational searching

1996 • 90 citations

Thermodynamic procedure to synthesize heteropolymers that can renature to recognize a given target molecule.

1994 • 86 citations

Predicting molecular interactions and inducible complementarity: Fragment docking of fab‐peptide complexes

1994 • 44 citations

Anti-malarial drug development using models of enzyme structure

1994 • 44 citations

A mean field model of ligand-protein interactions: implications for the structural assessment of human immunodeficiency virus type 1 protease complexes and receptor-specific binding.

1996 • 39 citations

Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation

1995 • 35 citations

Kinematics and thermodynamics of a folding heteropolymer.

1993 • 33 citations

A tricyclic ring system replaces the variable regions of peptides presented by three alleles of human MHC class I molecules

1995 • 31 citations

On constructing folding heteropolymers.

1995 • 16 citations